N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid

C34H46F3N7O5 — CID 70047027

IUPACN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCN2CCNCC2)C2CCCCC2)cc1
InChIInChI=1S/C32H45N7O3.C2HF3O2/c33-29(34)26-13-11-23(12-14-26)21-27(30(40)37-22-24-7-3-1-4-8-24)31(41)38-28(25-9-5-2-6-10-25)32(42)36-17-20-39-18-15-35-16-19-39;3-2(4,5)1(6)7/h1,3-4,7-8,11-14,25,27-28,35H,2,5-6,9-10,15-22H2,(H3,33,34)(H,36,42)(H,37,40)(H,38,41);(H,6,7)/t27?,28-;/m0./s1
InChIKeyQTWFKPLDQUENCQ-LJPJKQEESA-N
MW689.78 g/mol
LogP2.17
Rot. Bonds13

About N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid (PubChem CID 70047027) has the molecular formula C34H46F3N7O5 and a molecular weight of 689.78 g/mol. Its IUPAC name is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid
PubChem CID70047027
Molecular FormulaC34H46F3N7O5
Molecular Weight689.78 g/mol
Exact Mass689.35
IUPAC NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCN2CCNCC2)C2CCCCC2)cc1
InChIInChI=1S/C32H45N7O3.C2HF3O2/c33-29(34)26-13-11-23(12-14-26)21-27(30(40)37-22-24-7-3-1-4-8-24)31(41)38-28(25-9-5-2-6-10-25)32(42)36-17-20-39-18-15-35-16-19-39;3-2(4,5)1(6)7/h1,3-4,7-8,11-14,25,27-28,35H,2,5-6,9-10,15-22H2,(H3,33,34)(H,36,42)(H,37,40)(H,38,41);(H,6,7)/t27?,28-;/m0./s1
InChIKeyQTWFKPLDQUENCQ-LJPJKQEESA-N
XLogP2.17
TPSA189.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 52.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid (CID 70047027) is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCN2CCNCC2)C2CCCCC2)cc1.
What is the InChIKey of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is QTWFKPLDQUENCQ-LJPJKQEESA-N. The full InChI is InChI=1S/C32H45N7O3.C2HF3O2/c33-29(34)26-13-11-23(12-14-26)21-27(30(40)37-22-24-7-3-1-4-8-24)31(41)38-28(25-9-5-2-6-10-25)32(42)36-17-20-39-18-15-35-16-19-39;3-2(4,5)1(6)7/h1,3-4,7-8,11-14,25,27-28,35H,2,5-6,9-10,15-22H2,(H3,33,34)(H,36,42)(H,37,40)(H,38,41);(H,6,7)/t27?,28-;/m0./s1.
What are the key properties of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid?
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 689.78 g/mol, XLogP of 2.17, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70047027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).